5PYS
PanDDA analysis group deposition -- Crystal Structure of SP100 after initial refinement with no ligand modelled (structure 88)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-04-02 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.9200 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 127.620, 45.640, 83.750 |
| Unit cell angles | 90.00, 101.81, 90.00 |
Refinement procedure
| Resolution | 39.130 - 2.090 |
| R-factor | 0.3003 |
| Rwork | 0.297 |
| R-free | 0.36100 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4ptb |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.583 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.3.11) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 39.130 | 39.130 | 2.140 |
| High resolution limit [Å] | 2.090 | 9.350 | 2.090 |
| Rmerge | 0.138 | 0.036 | 0.826 |
| Rmeas | 0.171 | 0.044 | 1.029 |
| Rpim | 0.099 | 0.024 | 0.602 |
| Total number of observations | 81058 | 1160 | 5072 |
| Number of reflections | 25225 | ||
| <I/σ(I)> | 14.3 | 48.2 | 1.9 |
| Completeness [%] | 89.4 | 97.2 | 87.9 |
| Redundancy | 3.2 | 3.4 | 2.8 |
| CC(1/2) | 0.935 | 0.996 | 0.589 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 0.1M MES pH 6.1 -- 20% PEG20K |
